On the determination of radial electron–electron distribution functions

作     者：Benesch, Robert 

作者机构：Faculty of Mathematics Department of Applied Analysis and Computer Science University of Waterloo Waterloo Ontario Canada 

出 版 物：《International Journal of Quantum Chemistry》 (Int J Quantum Chem)

年 卷 期：1972年第6卷第1期

页      面：181-192页

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0702[理学-物理学] 

摘      要：The problem of evaluating the radial electron–electron distribution function P0(r12) from the spin‐free 2‐particle density matrix P2(r1, r2Ir 1, r 2) is considered in detail. The analysis is first applied to 2‐electron S‐type functions built from l2 configurations. For the special case l = 0, the expression for P0(r12) reduces to the result obtained by Coulson and Neilson. For non‐spherically symmetric states of N‐electron atoms, the angular integrations are handled by a procedure used by Calais and Löwdin in their evaluation of atomic integrals containing functions of r12. Consideration is also given to the evaluation of necessary radial integrals. Copyright © 1972 John Wiley & Sons, Inc.